(1S,5R)-6-propyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 415245
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1ncsc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ncsc1
• InChI: InChI=1S/C14H21N3OS/c1-2-5-17-13-4-3-11(14(17)18)6-16(8-13)7-12-9-19-10-15-12/h9-11,13H,2-8H2,1H3/t11-,13+/m0/s1
• InChIKey: JSNCURDAVLSGGG-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5378587
• LogD (pH = 7.4): 1.0233425
• Log P: 1.2919073
• 摩尔折射率: 76.1042 cm^3
• 极化性: 29.646938 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4